c-C4H7-C(=O)Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Cyclobutylcarboxylic Acid Chloride
	Calculation was made here of the Cl nqcc tensors in c-C4H7-C(=O)Cl on a molecular structure given by (1) MP2/6-311+G(3df,3pd) optimization, and (2) on this same structure but with empirically corrected approximate equilibrium C-C(=O)Cl bond lengths.   These calculated nqcc's are compared with experimental values [1] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.  Calculated and experimental quartic centrifugal distortion constants are given in Table 4.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Øz,CCl (degrees) is the angle between the CCl bond direction and the z-principal axis.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of average experimental diagonal nqcc).  RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the efg's/nqcc's.
	Table 1.  Chlorine nqcc tensors in c-C4H7-C(=O)Cl (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) optimized structure and on (2) this same structure but with approximate equilibrium bond lengths for C-C(=O)Cl.     Calc (1) Calc (2) Expt [1]     Xaa (35Cl) - 17.31 - 17.55 - 18.2005(43) Xbb - 6.43 - 6.22 - 5.9667(49) Xcc 23.74 23.77 24.1672(56) |Xab| * 47.26 47.08 46.21(11) |Xac|   5.85   5.80 |Xbc|   2.53   2.49   RMS 0.63 (3.9 %) 0.46 (2.9 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 38.05 37.86 Xyy 21.48 21.53 Xzz - 59.53 - 59.39 ETA - 0.278 - 0.275 Øz,CCl 0.28 0.33     Xaa (37Cl) - 14.38 - 14.57 - 15.0614(52) Xbb - 4.33 - 4.17 - 3.9980(59) Xcc 18.71 18.74 19.0594(52) |Xab| * 37.16 37.01 - 36.01(18) |Xac|   4.51   4.47 |Xbc|   2.11   2.08   RMS 0.48 (3.8 %) 0.35 (2.8 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	* The product XabXacXbc is positive.
	Table 2.  c-C4H7-C(=O)Cl.  MP2/6-311+G(3df,3pd) optimized molecular structure parameters (Å and degrees).  Empirically corrected approximate equilibrium bond lengths are given in parentheses.    C  C,1,B1  C,2,B2,1,A1  C,1,B3,2,A2,3,D1,0  H,1,B4,4,A3,3,D2,0  H,1,B5,4,A4,3,D3,0  H,2,B6,1,A5,4,D4,0  H,2,B7,1,A6,4,D5,0  H,3,B8,2,A7,1,D6,0  H,3,B9,2,A8,1,D7,0  H,4,B10,1,A9,2,D8,0  C,4,B11,1,A10,2,D9,0  O,12,B12,4,A11,1,D10,0  Cl,12,B13,4,A12,1,D11,0    B1=1.54514236  B2=1.54457633  B3=1.55284094  B4=1.08617589  B5=1.08960294  B6=1.08870969  B7=1.08676871  B8=1.08666489  B9=1.08866786  B10=1.08964742  B11=1.488672        (1.4881)  B12=1.1900958      (1.1852)  B13=1.79506627    (1.7997)  A1=88.52100016  A2=87.14750169  A3=117.45199977  A4=110.20831541  A5=110.73028116  A6=117.67147493  A7=118.74534399  A8=111.51290263  A9=110.21600362  A10=115.96791643  A11=128.26287714  A12=110.97033068  D1=21.34276228  D2=-143.13304117  D3=90.10257326  D4=-90.67012634  D5=142.36841265  D6=-142.0896298  D7=88.94455798  D8=92.49689548  D9=-142.54540847  D10=106.92446351  D11=-70.30690404
	Table 3.  c-C4H7-C(=O)35Cl  Rotational Constants (MHz).   r(1) = MP2/6-311+G(3df,3pd) optimized structure and r(2) = MP2/6-311+G(3df,3pd) optimized structure with approximate equilibrium bond lengths for C-C(=O)Cl.     r(1)   r(2)    Expt [1] A 4385.9 4391.0 4349.84294(48) B 1422.2 1420.8 1414.80319(36) C 1159.6 1158.9 1148.24114(18)
	Table 4.  c-C4H7-C(=O)35Cl  Quartic Centrifugal Distortion Constants (kHz).  Calculated = B3LYP/cc-pVTZ   Calc Expt [1] Delta_J 0.277 0.2786(40) Delta_JK - 0.995 - 0.9523(32) Delta_K 5.17 4.741(37) delta_j 0.0984 0.09685(96) delta_k 1.78 1.401(55)
	[1] J.J.Klaassen, I.D.Darkhalil, B.S.Deodhar, T.K.Gounev, R.M.Gurusinghe, M.J.Tubergen, P.Groner, and J.R.Durig, J.Phys.Chem. A 117,6508(2013).
	HC(=O)Cl		FC(=O)Cl		CH3C(=O)Cl		CH2CHC(=O)Cl
	Table of Contents
	Molecules/Chlorine
						cButylCOCl.html
						Last Modified 15 Oct 2013